(3-fluorophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate

C18H15FN2O3S — CID 18155201

IUPAC(3-fluorophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
SMILESCc1noc(CSc2ccccc2C(=O)OCc2cccc(F)c2)n1
InChIInChI=1S/C18H15FN2O3S/c1-12-20-17(24-21-12)11-25-16-8-3-2-7-15(16)18(22)23-10-13-5-4-6-14(19)9-13/h2-9H,10-11H2,1H3
InChIKeyJPMQGWAYRMUOHO-UHFFFAOYSA-N
MW358.39 g/mol
LogP4.17
Rot. Bonds6

About (3-fluorophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate

(3-fluorophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate (PubChem CID 18155201) has the molecular formula C18H15FN2O3S and a molecular weight of 358.39 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
PubChem CID18155201
Molecular FormulaC18H15FN2O3S
Molecular Weight358.39 g/mol
Exact Mass358.08
IUPAC Name(3-fluorophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
SMILESCc1noc(CSc2ccccc2C(=O)OCc2cccc(F)c2)n1
InChIInChI=1S/C18H15FN2O3S/c1-12-20-17(24-21-12)11-25-16-8-3-2-7-15(16)18(22)23-10-13-5-4-6-14(19)9-13/h2-9H,10-11H2,1H3
InChIKeyJPMQGWAYRMUOHO-UHFFFAOYSA-N
XLogP4.17
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate?
The IUPAC name of (3-fluorophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate (CID 18155201) is (3-fluorophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate.
What is the SMILES notation for (3-fluorophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate?
The canonical SMILES for (3-fluorophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate is Cc1noc(CSc2ccccc2C(=O)OCc2cccc(F)c2)n1.
What is the InChIKey of (3-fluorophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate?
The InChIKey is JPMQGWAYRMUOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O3S/c1-12-20-17(24-21-12)11-25-16-8-3-2-7-15(16)18(22)23-10-13-5-4-6-14(19)9-13/h2-9H,10-11H2,1H3.
What are the key properties of (3-fluorophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate?
(3-fluorophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate has a molecular weight of 358.39 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 18155201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).